GENERAL INFO

Title: 000168983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102964
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 F 1 N 1 O 6
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -918.103763747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9185 3.2567 -2.0514 6.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3328 -105.5804 -91.3461 3.6413 6.7468 2.0413

JOB |

Energies

Energy Value Units
SCF Done: -918.103726510 Eh
Zero-point correction 0.230061 Eh
Thermal correction to Energy 0.247871 Eh
Thermal correction to Enthalpy 0.248815 Eh
Thermal correction to Gibbs Free Energy 0.182724 Eh
Sum of electronic and zero-point Energies -917.873666 Eh
Sum of electronic and thermal Energies -917.855855 Eh
Sum of electronic and thermal Enthalpies -917.854911 Eh
Sum of electronic and thermal Free Energies -917.921002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2808 -2.3849 -2.3301 6.2453

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3110 -102.8668 -88.8568 6.2716 -7.6477 -2.0337

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